Detailed information for compound 112710

Basic information

Technical information
  • TDR Targets ID: 112710
  • Name: (5Z)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1 H-pyrrol-2-yl]methylidene]-4-piperidin-1-yl-7 H-pyrrolo[2,3-d]pyrimidin-6-one
  • MW: 422.48 | Formula: C22H26N6O3
  • H donors: 2 H acceptors: 4 LogP: 1.42 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1Nc2c(/C/1=C/c1[nH]c(cc1C)C(=O)N1CCOCC1)c(ncn2)N1CCCCC1
  • InChi: 1S/C22H26N6O3/c1-14-11-17(22(30)28-7-9-31-10-8-28)25-16(14)12-15-18-19(26-21(15)29)23-13-24-20(18)27-5-3-2-4-6-27/h11-13,25H,2-10H2,1H3,(H,23,24,26,29)/b15-12-
  • InChiKey: VIJTXHKQZRDGPG-QINSGFPZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (5Z)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylene]-4-(1-piperidyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
  • (5Z)-5-[[3-methyl-5-[morpholino(oxo)methyl]-1H-pyrrol-2-yl]methylene]-4-(1-piperidyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
  • (5Z)-5-[(3-methyl-5-morpholin-4-ylcarbonyl-1H-pyrrol-2-yl)methylidene]-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one
  • (5Z)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylene]-4-piperidino-7H-pyrrolo[2,3-d]pyrimidin-6-one
  • (5Z)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-piperidin-1-yl-7H-pyrrolo[4,5-e]pyrimidin-6-one
  • (5Z)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylene]-4-(1-piperidyl)-7H-pyrrolo[4,5-e]pyrimidin-6-one
  • (5Z)-5-[[3-methyl-5-(morpholino-oxomethyl)-1H-pyrrol-2-yl]methylene]-4-(1-piperidyl)-7H-pyrrolo[4,5-e]pyrimidin-6-one
  • (5Z)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylene]-4-piperidino-7H-pyrrolo[4,5-e]pyrimidin-6-one
  • (5Z)-5-[(3-methyl-5-morpholin-4-ylcarbonyl-1H-pyrrol-2-yl)methylidene]-4-piperidin-1-yl-7H-pyrrolo[4,5-e]pyrimidin-6-one
  • pyrrolo[2,3-d]pyrimidin-6-one deriv. 29

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.0563 0.0563
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0073 0.0763 0.0763
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0241 0.4423 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0496 1 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0073 0.0763 0.0763
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.0563 0.0563
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0496 1 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0073 0.0763 0.0763
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0496 1 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0073 0.0763 0.0763
Onchocerca volvulus 0.0038 0 0.5
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0496 1 1
Mycobacterium leprae conserved hypothetical protein 0.0038 0 0.5
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0073 0.0763 0.0763
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0563 1
Mycobacterium leprae Probable lipase LipE 0.0038 0 0.5
Echinococcus multilocularis transcription factor Dp 1 0.0042 0.0096 0.0096
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.0563 0.1274
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0563 1
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0496 1 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0496 1 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.0563 0.0563
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0496 1 1
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0496 1 1
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0496 1 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0073 0.0763 0.0763
Echinococcus granulosus transcription factor Dp 1 0.0042 0.0096 0.0096
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0496 1 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0496 1 1
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0496 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0563 0.0563
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0563 1
Onchocerca volvulus 0.0038 0 0.5
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0496 1 1
Onchocerca volvulus 0.0038 0 0.5
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0073 0.0763 0.0763
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0073 0.0763 0.0763
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0563 0.0563
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0496 1 0.5
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0496 1 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0073 0.0763 0.0763
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.0563 0.0563
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0496 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 20 uM Inhibitory activity towards tyrosine phosphorylation for the epidermal growth factor-receptor kinase ChEMBL. 12127526
IC50 (binding) > 20 uM Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase ChEMBL. 12127526
IC50 (binding) > 20 uM Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase ChEMBL. 12127526
IC50 (binding) > 20 uM Inhibitory activity towards tyrosine phosphorylation for the epidermal growth factor-receptor kinase ChEMBL. 12127526
IC50 (binding) > 20 uM Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase ChEMBL. 12127526
IC50 (binding) > 20 uM Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase ChEMBL. 12127526

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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